N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide

C23H34F3NO3 — CID 177479419

IUPACN-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](O)C1=C(C)[C@H](/C=C\C)[C@@](C[C@H](C)[C@@H](C)CNC(=O)C(F)(F)F)(C(C)=O)CC1
InChIInChI=1S/C23H34F3NO3/c1-7-9-19-16(5)18(20(29)8-2)10-11-22(19,17(6)28)12-14(3)15(4)13-27-21(30)23(24,25)26/h7-9,14-15,19-20,29H,2,10-13H2,1,3-6H3,(H,27,30)/b9-7-/t14-,15-,19-,20+,22-/m0/s1
InChIKeyIHBNKIYLEWGHAU-ZFJVAIORSA-N
MW429.52 g/mol
LogP4.75
Rot. Bonds9

About N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide

N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide (PubChem CID 177479419) has the molecular formula C23H34F3NO3 and a molecular weight of 429.52 g/mol. Its IUPAC name is N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide
PubChem CID177479419
Molecular FormulaC23H34F3NO3
Molecular Weight429.52 g/mol
Exact Mass429.25
IUPAC NameN-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](O)C1=C(C)[C@H](/C=C\C)[C@@](C[C@H](C)[C@@H](C)CNC(=O)C(F)(F)F)(C(C)=O)CC1
InChIInChI=1S/C23H34F3NO3/c1-7-9-19-16(5)18(20(29)8-2)10-11-22(19,17(6)28)12-14(3)15(4)13-27-21(30)23(24,25)26/h7-9,14-15,19-20,29H,2,10-13H2,1,3-6H3,(H,27,30)/b9-7-/t14-,15-,19-,20+,22-/m0/s1
InChIKeyIHBNKIYLEWGHAU-ZFJVAIORSA-N
XLogP4.75
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide (CID 177479419) is N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide is C=C[C@@H](O)C1=C(C)[C@H](/C=C\C)[C@@](C[C@H](C)[C@@H](C)CNC(=O)C(F)(F)F)(C(C)=O)CC1.
What is the InChIKey of N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide?
The InChIKey is IHBNKIYLEWGHAU-ZFJVAIORSA-N. The full InChI is InChI=1S/C23H34F3NO3/c1-7-9-19-16(5)18(20(29)8-2)10-11-22(19,17(6)28)12-14(3)15(4)13-27-21(30)23(24,25)26/h7-9,14-15,19-20,29H,2,10-13H2,1,3-6H3,(H,27,30)/b9-7-/t14-,15-,19-,20+,22-/m0/s1.
What are the key properties of N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide?
N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide has a molecular weight of 429.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-4-[(1R,2S)-1-acetyl-4-[(1R)-1-hydroxyprop-2-enyl]-3-methyl-2-[(Z)-prop-1-enyl]cyclohex-3-en-1-yl]-2,3-dimethylbutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 177479419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).